benzofenap_CONF165_water

Title:	benzofenap_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377295
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF165_water
Cl	-0.324957	0.911942	-2.305281
Cl	-3.892994	0.891817	1.748757
O	1.511276	-0.567629	-0.050739
O	1.625398	3.760379	-0.484556
O	-0.004790	-0.760770	3.047052
N	3.573950	-0.269661	-1.093249
N	4.338896	0.702520	-1.626049
C	2.458003	1.594943	-0.776387
C	2.441867	0.216771	-0.587750
C	3.693850	1.829502	-1.436699
C	1.442971	2.554299	-0.419773
C	0.121546	2.061468	0.089489
C	4.262632	3.119580	-1.899863
C	1.618538	-0.784548	1.358919
C	3.962958	-1.656044	-1.215907
C	-0.764051	1.317797	-0.678919
C	-2.016559	0.906329	-0.218082
C	-0.263975	2.433577	1.370529
C	0.275815	-1.175826	1.939365
C	-0.638831	-2.067242	1.198297
C	-2.350601	1.308333	1.075349
C	-1.494090	2.053425	1.869981
C	-2.911434	0.082556	-1.087562
C	-0.223068	-2.886184	0.146152
C	-1.974025	-2.122768	1.601491
C	-2.466939	-3.759103	-0.104967
C	-1.126186	-3.723232	-0.485735
C	-2.874041	-2.945620	0.951630
C	-3.442876	-4.630669	-0.830327
H	4.453954	3.793558	-1.064749
H	5.203042	2.951017	-2.421471
H	3.583629	3.632839	-2.580898
H	2.340655	-1.583097	1.565716
H	1.960585	0.121367	1.863877
H	3.577440	-2.234758	-0.381328
H	3.591096	-2.080680	-2.147032
H	5.046980	-1.714046	-1.204420
H	0.406516	3.016433	1.988254
H	-1.787081	2.342188	2.869551
H	-3.198633	0.630736	-1.985872
H	-2.402278	-0.826514	-1.410584
H	-3.821903	-0.213928	-0.576834
H	0.809243	-2.906464	-0.174440
H	-2.317350	-1.511052	2.424390
H	-0.782378	-4.361121	-1.290791
H	-3.908885	-2.960041	1.270676
H	-4.357191	-4.774308	-0.256627
H	-3.721161	-4.182007	-1.786231
H	-3.017714	-5.610050	-1.049277

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.732794
Cl2	C21	1.733765
O3	C9	1.330287
O3	C14	1.430278
O4	C11	1.221518
O5	C19	1.215722
N6	C9	1.331825
N6	C15	1.445140
N6	N7	1.346905
N7	C10	1.312260
C8	C9	1.391116
C8	C11	1.441467
C8	C10	1.420686
C10	C13	1.484027
C11	C12	1.499465
C12	C18	1.388580
C12	C16	1.388445
C13	H30	1.090076
C13	H31	1.088512
C13	H32	1.090086
C14	H34	1.092090
C14	H33	1.096311
C14	C19	1.514239
C15	H36	1.088848
C15	H37	1.085633
C15	H35	1.086304
C16	C17	1.396586
C17	C21	1.395047
C17	C23	1.495125
C18	C22	1.380996
C18	H38	1.082064
C19	C20	1.476612
C20	C24	1.396615
C20	C25	1.395848
C21	C22	1.385718
C22	H39	1.080911
C23	H41	1.090867
C23	H40	1.090846
C23	H42	1.085219
C24	H43	1.081137
C24	C27	1.384035
C25	H44	1.081310
C25	C28	1.381823
C26	C28	1.394232
C26	C27	1.394234
C26	C29	1.496071
C27	H45	1.083153
C28	H46	1.083005
C29	H49	1.089903
C29	H48	1.092013
C29	H47	1.088915

Solvation input


CPCM Dielectric	-0.04647493Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08319386	Eh
Nuclear Repulsion	3273.87501828	Eh
Electronic Energy	-5379.95821215	Eh
One Electron Energy	-9398.70913366	Eh
Two Electron Energy	4018.75092151	Eh
Potential Energy	-4205.81935296	Eh
Kinetic Energy	2099.73615910	Eh
Virial Ratio	2.00302278
Dispersion correction	-0.034778674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83741	-7.87834	-0.04093
y	-20.27042	16.65697	-3.61346
z	-5.12283	4.62570	-0.49712
μ [Debye]			9.27177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08319386	Eh
Final Single Point Energy	-2106.11797254
CPCM Dielectric	-0.04647493	Eh
Nuclear Repulsion	3273.87501828	Eh
Dispersion correction	-0.034778674	Eh

Report data

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